2-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate
Formula:C21H18N3O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate is a drug-like molecule.
| MolName | 2-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate |
| MolecularFormula | C21H18N3O2F3S |
| Smiles | [O-]c1c(/C=C2\SC(N(CC3)CC[NH+]3c3cc(C(F)(F)F)ccc3)=NC2=O)cccc1 |
| InChI | InChI=1S/C21H18F3N3O2S/c22-21(23,24)15-5-3-6-16(13-15)26-8-10-27(11-9-26)20-25-19(29)18(30-20)12-14-4-1-2-7-17(14)28/h1-7,12-13,28H,8-11H2 |
| InChIK | JQZOSHRFWALBRH-UHFFFAOYSA-N |
| TotalMolweight | 433.453 |
| Molweight | 433.453 |
| MonoisotopicMass | 433.107181 |
| CLogP | 1.523 |
| CLogS | -4.739 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 315.61 |
| Relative PSA | 0.24543 |
| PolarSurfaceArea | 85.47 |
| Druglikeness | -3.1928 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.56667 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 3 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Amines | 1 |
| Aromatic Amines | 1 |
| BasicNitrogens | 1 |
| StereoCon |
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1 - 2-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate | 2 - 2-[(Z)-[4-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-4-ium-1-yl]-1,3-thiazol-5-ylidene]methyl]phenolate
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